tetraconazole_CONF229_water

Title:	tetraconazole_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205977
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF229_water
Cl	-1.557479	0.375812	-2.869694
Cl	-1.372615	4.953685	-0.120157
F	3.257477	-0.647523	-0.968490
F	1.855366	0.988962	-0.877126
F	3.687794	-0.436682	1.748796
F	2.268128	1.221631	1.832453
O	1.430098	-0.876279	0.287677
N	-1.325133	-3.156872	1.007905
N	-0.602364	-3.913879	1.837168
N	-1.754777	-5.202144	0.407115
C	-0.918812	-1.060804	-0.229300
C	-1.320678	-1.710790	1.096222
C	0.499438	-1.427860	-0.654747
C	-1.086488	0.437449	-0.191943
C	-1.346542	1.175803	-1.345244
C	-0.912455	1.159057	0.985383
C	2.367115	-0.031648	-0.145943
C	-1.439841	2.557663	-1.340415
C	-0.999261	2.540183	1.026939
C	-1.999302	-3.936888	0.163940
C	-1.261555	3.228551	-0.143209
C	3.136128	0.566902	1.030334
C	-0.898095	-5.124441	1.440027
H	-1.576511	-1.462062	-1.004979
H	-0.636193	-1.463330	1.903814
H	-2.313457	-1.368625	1.389337
H	0.640878	-2.509890	-0.661903
H	0.687975	-1.077010	-1.670071
H	-0.707046	0.644312	1.912894
H	-1.646242	3.097255	-2.253813
H	-0.858740	3.064322	1.961476
H	-2.662139	-3.554333	-0.595807
H	3.916958	1.252322	0.699386
H	-0.469723	-5.992381	1.915147

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.734482
Cl2	C21	1.728859
F3	C17	1.359643
F4	C17	1.355788
F5	C22	1.351926
F6	C22	1.351107
O7	C13	1.434759
O7	C17	1.333952
N8	C12	1.448783
N8	N9	1.335340
N8	C20	1.332368
N9	C23	1.307914
N10	C23	1.344191
N10	C20	1.311411
C11	C12	1.530028
C11	C13	1.525506
C11	C14	1.508069
C11	H24	1.093277
C12	H26	1.090231
C12	H25	1.087180
C13	H27	1.091259
C13	H28	1.090653
C14	C15	1.393879
C14	C16	1.391798
C15	C18	1.385014
C16	C19	1.384475
C16	H29	1.080478
C17	C22	1.527505
C18	C21	1.383900
C18	H30	1.080767
C19	C21	1.382713
C19	H31	1.080661
C20	H32	1.078386
C22	H33	1.090423
C23	H34	1.078221

Solvation input


CPCM Dielectric	-0.03197054Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.42997846	Eh
Nuclear Repulsion	2389.48834147	Eh
Electronic Energy	-4450.91831993	Eh
One Electron Energy	-7590.58770251	Eh
Two Electron Energy	3139.66938258	Eh
Potential Energy	-4117.31198501	Eh
Kinetic Energy	2055.88200655	Eh
Virial Ratio	2.00269858
Dispersion correction	-0.019540198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.57508	11.07507	-0.50001
y	-17.01906	18.09226	1.07319
z	5.78877	-6.11345	-0.32468
μ [Debye]			3.12049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.42997846	Eh
Final Single Point Energy	-2061.44951865
CPCM Dielectric	-0.03197054	Eh
Nuclear Repulsion	2389.48834147	Eh
Dispersion correction	-0.019540198	Eh

Report data

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